Chemical Components in the PDB

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M0F : Summary

Code

M0F

One-letter code

X

Molecule name

4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(6-oxidanyl-1-benzofuran-3-yl)methyl]benzoic acid

Formula

C16 H12 O4

Formal charge

0

Molecular weight

268.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Cc2coc3c2ccc(c3)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Cc2coc3c2ccc(c3)O)C(=O)O

IUPAC InChI

InChI=1S/C16H12O4/c17-13-5-6-14-12(9-20-15(14)8-13)7-10-1-3-11(4-2-10)16(18)19/h1-6,8-9,17H,7H2,(H,18,19)

IUPAC InChI key

AVYRIDIODQDKPX-UHFFFAOYSA-N
M0F

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-18

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned